data_2261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tissue-type Plasminogen Activator Kringle 2 Domain complexed to 6-Aminohexanoic Acid an Antifibrinolytic Drug ; _BMRB_accession_number 2261 _BMRB_flat_file_name bmr2261.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byeon In-Ja L. . 2 Llinas M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 update BMRB 'Complete natural source information' 2008-10-16 update BMRB 'Sequence information corrected' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Byeon, In-Ja L., Llinas, M., "Solution Structure of the Tissue-type Plasminogen Activator Kringle 2 Domain complexed to 6-Aminohexanoic Acid an Antifibrinolytic Drug," J. Mol. Biol. 222, 1035-1051 (1991). ; _Citation_title ; Solution Structure of the Tissue-type Plasminogen Activator Kringle 2 Domain complexed to 6-Aminohexanoic Acid an Antifibrinolytic Drug ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byeon In-Ja L. . 2 Llinas M. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 222 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1035 _Page_last 1051 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_Tissue-type_Plasminogen_Activator_Kringle_2 _Saveframe_category molecular_system _Mol_system_name 'Tissue-type Plasminogen Activator Kringle 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 't-PA kringle 2' $t-PA_kringle_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_t-PA_kringle_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 't-PA kringle 2' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; DCYFGNGSAYRGTHSLTESG ASCLPWNSMILIGKVYTAQN PSAQALGLGKHNYCRNPDGD AKPWCHVLKNRRLTWEYCDV PSCST ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 TYR 4 PHE 5 GLY 6 ASN 7 GLY 8 SER 9 ALA 10 TYR 11 ARG 12 GLY 13 THR 14 HIS 15 SER 16 LEU 17 THR 18 GLU 19 SER 20 GLY 21 ALA 22 SER 23 CYS 24 LEU 25 PRO 26 TRP 27 ASN 28 SER 29 MET 30 ILE 31 LEU 32 ILE 33 GLY 34 LYS 35 VAL 36 TYR 37 THR 38 ALA 39 GLN 40 ASN 41 PRO 42 SER 43 ALA 44 GLN 45 ALA 46 LEU 47 GLY 48 LEU 49 GLY 50 LYS 51 HIS 52 ASN 53 TYR 54 CYS 55 ARG 56 ASN 57 PRO 58 ASP 59 GLY 60 ASP 61 ALA 62 LYS 63 PRO 64 TRP 65 CYS 66 HIS 67 VAL 68 LEU 69 LYS 70 ASN 71 ARG 72 ARG 73 LEU 74 THR 75 TRP 76 GLU 77 TYR 78 CYS 79 ASP 80 VAL 81 PRO 82 SER 83 CYS 84 SER 85 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1476 "tissue plasminogen activator" 100.00 90 100.00 100.00 1.93e-56 BMRB 1477 "tissue plasminogen activator" 100.00 90 100.00 100.00 1.93e-56 BMRB 349 "tissue plasminogen activator" 100.00 90 100.00 100.00 1.93e-56 BMRB 350 "tissue plasminogen activator" 100.00 90 100.00 100.00 1.93e-56 BMRB 351 "tissue plasminogen activator" 100.00 90 100.00 100.00 1.93e-56 PDB 1PK2 "Solution Structure Of The Tissue-Type Plasminogen Activator Kringle 2 Domain Complexed To 6-Aminohexanoic Acid An Antifibrinoly" 100.00 90 100.00 100.00 1.93e-56 PDB 1PML "Kringle-Kringle Interactions In Multimer Kringle Structures" 100.00 86 100.00 100.00 2.28e-56 PDB 1TPK "Crystal Structure Of The Kringle-2 Domain Of Tissue Plasminogen Activator At 2.4-Angstroms Resolution" 100.00 88 100.00 100.00 2.60e-56 DBJ BAG60088 "unnamed protein product [Homo sapiens]" 100.00 473 100.00 100.00 1.01e-52 DBJ BAG60253 "unnamed protein product [Homo sapiens]" 100.00 436 100.00 100.00 3.65e-53 DBJ BAG62604 "unnamed protein product [Homo sapiens]" 100.00 499 100.00 100.00 1.22e-52 EMBL CAA23833 "unnamed protein product [Homo sapiens]" 58.82 110 100.00 100.00 1.88e-28 GB AAB32090 "tissue plasminogen activator [synthetic construct]" 97.65 92 98.80 100.00 1.53e-54 GB AAK11956 "neonatal thrombolytic agent alpha-form [Homo sapiens]" 100.00 395 100.00 100.00 2.24e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $t-PA_kringle_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $t-PA_kringle_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $t-PA_kringle_2 2 mM 'natural abundance' 6-AHA 12 mM 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.9 . pH temperature 326 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label dioxane H 1 methylene ppm 3.766 internal direct . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 't-PA kringle 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ASP H H 8.2 . 1 2 . 1 ASP HA H 4.9 . 1 3 . 1 ASP HB2 H 2.92 . 1 4 . 1 ASP HB3 H 2.62 . 1 5 . 2 CYS H H 7.91 . 1 6 . 2 CYS HA H 5.17 . 1 7 . 2 CYS HB2 H 2.85 . 1 8 . 2 CYS HB3 H 3.01 . 1 9 . 3 TYR H H 8.64 . 1 10 . 3 TYR HA H 5.37 . 1 11 . 3 TYR HB2 H 3.14 . 1 12 . 3 TYR HB3 H 2.37 . 1 13 . 3 TYR HD1 H 6.47 . 1 14 . 3 TYR HD2 H 6.47 . 1 15 . 3 TYR HE1 H 6.98 . 1 16 . 3 TYR HE2 H 6.98 . 1 17 . 6 ASN H H 8.57 . 1 18 . 6 ASN HA H 4.96 . 1 19 . 6 ASN HB2 H 3.57 . 1 20 . 6 ASN HB3 H 2.81 . 1 21 . 6 ASN HD21 H 7.19 . 2 22 . 6 ASN HD22 H 7.12 . 2 23 . 8 SER H H 8.53 . 1 24 . 8 SER HA H 4.41 . 1 25 . 8 SER HB2 H 4.1 . 1 26 . 8 SER HB3 H 4.04 . 1 27 . 10 TYR H H 7.54 . 1 28 . 10 TYR HA H 4.41 . 1 29 . 10 TYR HB2 H 3.19 . 1 30 . 10 TYR HB3 H 3.13 . 1 31 . 10 TYR HD1 H 6.86 . 1 32 . 10 TYR HD2 H 6.86 . 1 33 . 10 TYR HE1 H 7.14 . 1 34 . 10 TYR HE2 H 7.14 . 1 35 . 15 SER H H 8.67 . 1 36 . 15 SER HA H 5.26 . 1 37 . 15 SER HB2 H 3.66 . 1 38 . 15 SER HB3 H 4.48 . 1 39 . 18 GLU H H 8.97 . 1 40 . 18 GLU HA H 4.04 . 1 41 . 18 GLU HB2 H 2.12 . 1 42 . 18 GLU HB3 H 1.99 . 1 43 . 18 GLU HG2 H 2.29 . 2 44 . 18 GLU HG3 H 2.22 . 2 45 . 19 SER H H 7.82 . 1 46 . 19 SER HA H 4.58 . 1 47 . 19 SER HB2 H 4.1 . 1 48 . 19 SER HB3 H 3.9 . 1 49 . 24 LEU H H 8.92 . 1 50 . 24 LEU HA H 4.58 . 1 51 . 24 LEU HB2 H 1.35 . 1 52 . 24 LEU HB3 H 1.17 . 1 53 . 24 LEU HG H 1.78 . 1 54 . 24 LEU HD1 H .92 . 2 55 . 24 LEU HD2 H .71 . 2 56 . 26 TRP H H 8.36 . 1 57 . 26 TRP HA H 4.08 . 1 58 . 26 TRP HB2 H 3.78 . 1 59 . 26 TRP HB3 H 3.18 . 1 60 . 26 TRP HD1 H 7.45 . 1 61 . 26 TRP HE1 H 11.57 . 1 62 . 26 TRP HE3 H 7.81 . 1 63 . 26 TRP HZ2 H 7.65 . 1 64 . 26 TRP HZ3 H 6.96 . 1 65 . 26 TRP HH2 H 5.57 . 1 66 . 28 SER H H 7.49 . 1 67 . 28 SER HA H 4.18 . 1 68 . 28 SER HB2 H 3.67 . 1 69 . 28 SER HB3 H 4.01 . 1 70 . 35 VAL H H 10.4 . 1 71 . 35 VAL HA H 3.69 . 1 72 . 35 VAL HB H 1.72 . 1 73 . 35 VAL HG1 H .94 . 1 74 . 35 VAL HG2 H .11 . 1 75 . 39 GLN H H 8.09 . 1 76 . 39 GLN HA H 4.33 . 1 77 . 39 GLN HB2 H 1.82 . 1 78 . 39 GLN HB3 H 2.23 . 1 79 . 39 GLN HG2 H 2.41 . 2 80 . 39 GLN HG3 H 2.31 . 2 81 . 40 ASN H H 7.49 . 1 82 . 40 ASN HA H 4.85 . 1 83 . 40 ASN HB2 H 3.18 . 1 84 . 40 ASN HB3 H 2.64 . 1 85 . 40 ASN HD21 H 7.41 . 2 86 . 40 ASN HD22 H 7.24 . 2 87 . 42 SER H H 8.97 . 1 88 . 42 SER HA H 4.96 . 1 89 . 42 SER HB2 H 3.76 . 1 90 . 42 SER HB3 H 4.22 . 1 91 . 48 LEU H H 8.16 . 1 92 . 48 LEU HA H 3.57 . 1 93 . 48 LEU HB2 H 1.58 . 1 94 . 48 LEU HB3 H .46 . 1 95 . 48 LEU HG H 1.1 . 1 96 . 48 LEU HD1 H .5 . 2 97 . 48 LEU HD2 H .95 . 2 98 . 51 HIS H H 7.86 . 1 99 . 51 HIS HA H 4.53 . 1 100 . 51 HIS HB2 H 2.83 . 1 101 . 51 HIS HB3 H 1.66 . 1 102 . 51 HIS HD2 H 6.85 . 1 103 . 51 HIS HE1 H 7.63 . 1 104 . 52 ASN H H 7.46 . 1 105 . 52 ASN HA H 4.88 . 1 106 . 52 ASN HB2 H 2.52 . 1 107 . 52 ASN HB3 H 1.81 . 1 108 . 52 ASN HD21 H 7.76 . 2 109 . 52 ASN HD22 H 6.67 . 2 110 . 53 TYR H H 10.08 . 1 111 . 53 TYR HA H 5.15 . 1 112 . 53 TYR HB2 H 2.64 . 1 113 . 53 TYR HB3 H 3.31 . 1 114 . 53 TYR HD1 H 6.28 . 1 115 . 53 TYR HD2 H 6.28 . 1 116 . 53 TYR HE1 H 6.75 . 1 117 . 53 TYR HE2 H 6.75 . 1 118 . 54 CYS H H 9.05 . 1 119 . 54 CYS HA H 4.61 . 1 120 . 54 CYS HB2 H 3.37 . 1 121 . 54 CYS HB3 H 2.6 . 1 122 . 56 ASN H H 8.56 . 1 123 . 56 ASN HA H 5.31 . 1 124 . 56 ASN HB2 H 2.51 . 1 125 . 56 ASN HB3 H 1.82 . 1 126 . 56 ASN HD21 H 6.79 . 2 127 . 56 ASN HD22 H 6.72 . 2 128 . 62 LYS H H 7.44 . 1 129 . 62 LYS HA H 4.45 . 1 130 . 62 LYS HB2 H 1.79 . 1 131 . 62 LYS HB3 H .92 . 1 132 . 62 LYS HG2 H 1.26 . 1 133 . 62 LYS HG3 H 1.26 . 1 134 . 62 LYS HD2 H 1.46 . 1 135 . 62 LYS HD3 H 1.46 . 1 136 . 62 LYS HE2 H 2.97 . 2 137 . 62 LYS HE3 H 2.83 . 2 138 . 64 TRP H H 9 . 1 139 . 64 TRP HA H 5.6 . 1 140 . 64 TRP HB2 H 3.72 . 1 141 . 64 TRP HB3 H 3.41 . 1 142 . 64 TRP HD1 H 7.74 . 1 143 . 64 TRP HE1 H 11.05 . 1 144 . 64 TRP HE3 H 7.3 . 1 145 . 64 TRP HZ2 H 6.52 . 1 146 . 64 TRP HZ3 H 5.66 . 1 147 . 64 TRP HH2 H 7.07 . 1 148 . 65 CYS H H 8.94 . 1 149 . 65 CYS HA H 4.66 . 1 150 . 65 CYS HB2 H 3.49 . 1 151 . 65 CYS HB3 H 3.25 . 1 152 . 66 HIS H H 8.11 . 1 153 . 66 HIS HA H 5.19 . 1 154 . 66 HIS HB2 H 2.8 . 1 155 . 66 HIS HB3 H 2.92 . 1 156 . 66 HIS HD2 H 6.83 . 1 157 . 66 HIS HE1 H 8.47 . 1 158 . 66 HIS HE2 H 9.9 . 1 159 . 67 VAL H H 8.72 . 1 160 . 67 VAL HA H 4.61 . 1 161 . 67 VAL HB H 1.88 . 1 162 . 67 VAL HG1 H .72 . 1 163 . 67 VAL HG2 H .86 . 1 164 . 72 ARG H H 7.81 . 1 165 . 72 ARG HA H 4.56 . 1 166 . 72 ARG HB2 H 1.87 . 1 167 . 72 ARG HB3 H 1.8 . 1 168 . 72 ARG HG2 H 1.67 . 2 169 . 72 ARG HG3 H 1.57 . 2 170 . 72 ARG HD2 H 3.23 . 1 171 . 72 ARG HD3 H 3.23 . 1 172 . 72 ARG HE H 7.17 . 1 173 . 73 LEU H H 8.42 . 1 174 . 73 LEU HA H 4.7 . 1 175 . 73 LEU HB2 H 1.32 . 1 176 . 73 LEU HB3 H 1.87 . 1 177 . 73 LEU HG H 1.62 . 1 178 . 73 LEU HD1 H .87 . 1 179 . 73 LEU HD2 H .87 . 1 180 . 75 TRP H H 8.97 . 1 181 . 75 TRP HA H 5.6 . 1 182 . 75 TRP HB2 H 3.33 . 1 183 . 75 TRP HB3 H 3.17 . 1 184 . 75 TRP HD1 H 7.06 . 1 185 . 75 TRP HE1 H 9.73 . 1 186 . 75 TRP HE3 H 6.84 . 1 187 . 75 TRP HZ2 H 7.21 . 1 188 . 75 TRP HZ3 H 5.51 . 1 189 . 75 TRP HH2 H 6.84 . 1 190 . 78 CYS H H 9.32 . 1 191 . 78 CYS HA H 5.03 . 1 192 . 78 CYS HB2 H 3.38 . 1 193 . 78 CYS HB3 H 3.12 . 1 stop_ save_